[Wien] Exaggerated lattice parameter c in MoSe2 as obtained using rev-vdW-DF2

[shamik chakrabarti]

Thank you Prof. Tran

On Fri, 4 Aug 2023 at 21:56, <fabien.tran at vasp.at> wrote:

> Information can be found in
> https://doi.org/10.1103/PhysRevMaterials.3.063602
> https://doi.org/10.1103/PhysRevMaterials.2.034005
> https://doi.org/10.1002/adts.202200055
> and in many others.
>
> On 04.08.2023 12:33, shamik chakrabarti wrote:
> > Dear Wien2k users,
> >
> >                           I have used rev-vdW-DF2 to simulate lattice
> > parameters of MoSe2. I have obtained well ,matched values for a & b
> > (3.2826 Ang) where c has been found to be largely overestimated. We
> > have found c = 14.7804 Ang while the experimental lattice parameter is
> > 12.927 Ang. I have used Rmt*Kmax=9, Gmax=25 & 32 k-points.
> >
> > Should I need to do a trial & error to see which nlvdw functional is
> > more appropriate for estimating the c lattice parameter more
> > accurately than achieved with  rev-vdW-DF2.
> >
> > Looking forward to your comments & suggestions.
> >
> > with regards,
> >
> > --
> >
> > Dr. Shamik Chakrabarti
> > Research Fellow
> > Department of Physics
> > Indian Institute of Technology Patna
> > Bihta-801103
> > Patna
> > Bihar, India
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-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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